ACCESSION: MSBNK-Eawag-EA280207
RECORD_TITLE: Rosuvastatin; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2802
CH$NAME: Rosuvastatin
CH$NAME: (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H28FN3O6S
CH$EXACT_MASS: 481.16828
CH$SMILES: CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
CH$IUPAC: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
CH$LINK: CAS
287714-41-4
CH$LINK: CHEBI
38545
CH$LINK: CHEMSPIDER
393589
CH$LINK: COMPTOX
DTXSID8048492
CH$LINK: INCHIKEY
BPRHUIZQVSMCRT-VEUZHWNKSA-N
CH$LINK: PUBCHEM
CID:446157
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 482.1762
MS$FOCUSED_ION: PRECURSOR_M/Z 482.1756
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0k9x-0790000000-fa50624c128043d6a3eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0544 C6H7+ 2 79.0542 2.07
107.0605 C6H7N2+ 1 107.0604 0.7
108.0805 C7H10N+ 1 108.0808 -2.18
109.0447 C7H6F+ 1 109.0448 -0.59
119.0605 C7H7N2+ 1 119.0604 0.8
122.0399 C7H5FN+ 2 122.0401 -1.18
133.0447 C9H6F+ 2 133.0448 -0.56
133.0767 C8H9N2+ 2 133.076 4.92
147.0603 C10H8F+ 2 147.0605 -0.85
148.0558 C9H7FN+ 3 148.0557 0.99
149.1069 C9H13N2+ 1 149.1073 -2.65
155.0601 C10H7N2+ 1 155.0604 -1.9
160.0548 C7H12O2S+ 2 160.0553 -3.01
161.0636 C10H8FN+ 5 161.0635 0.69
173.0522 C4H12FNO3S+ 1 173.0516 3.33
174.0711 C11H9FN+ 3 174.0714 -1.23
183.0606 C13H8F+ 3 183.0605 0.85
184.0685 C13H9F+ 3 184.0683 1.25
185.0635 C12H8FN+ 5 185.0635 -0.16
186.0698 C4H13FN3O2S+ 2 186.0707 -4.85
188.0867 C9H16O2S+ 3 188.0866 0.73
198.0712 C13H9FN+ 5 198.0714 -0.63
199.0781 C5H14FN3O2S+ 3 199.0785 -2.15
201.0826 C12H10FN2+ 3 201.0823 1.68
202.1031 C13H13FN+ 4 202.1027 2.35
203.0976 C9H17NO2S+ 3 203.0975 0.78
211.0779 C6H14FN3O2S+ 3 211.0785 -2.88
213.0809 C10H15NO2S+ 1 213.0818 -4.32
214.1007 C9H16N3OS+ 2 214.1009 -0.7
216.0938 C17H12+ 5 216.0934 1.94
225.0838 C8H16FNO3S+ 1 225.0829 3.85
227.0965 C11H17NO2S+ 1 227.0975 -4.06
228.0937 C18H12+ 5 228.0934 1.61
230.109 C18H14+ 5 230.109 0.08
241.1002 C11H17N2O2S+ 3 241.1005 -1.56
242.1087 C14H13FN3+ 4 242.1088 -0.63
254.1084 C12H18N2O2S+ 4 254.1084 0.35
255.1162 C9H20FN2O3S+ 4 255.1173 -4.58
256.1244 C15H15FN3+ 4 256.1245 -0.09
258.14 C15H17FN3+ 4 258.1401 -0.36
268.1248 C16H15FN3+ 5 268.1245 1.48
270.1397 C13H22N2O2S+ 4 270.1397 0.26
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
79.0544 3486.2 55
107.0605 5224 82
108.0805 3496.2 55
109.0447 3923 62
119.0605 3891.1 61
122.0399 17979.1 285
133.0447 62924.4 999
133.0767 5267.5 83
146.0521 11405.81658 181
147.0603 8215.6 130
148.0558 11364 180
149.1069 4739.8 75
155.0601 10210.1 162
160.0548 5902.8 93
161.0636 5758.4 91
173.0522 3890.8 61
174.0711 8127.7 129
183.0606 5572.5 88
184.0685 5061.9 80
185.0635 13180.6 209
186.0698 15312.1 243
188.0867 10686.1 169
198.0712 7474.8 118
199.0781 9963.1 158
200.0857 16387.30171 260
201.0826 14785.1 234
202.1031 4640.8 73
203.0976 2640.3 41
211.0779 6456.5 102
213.0809 8971.7 142
214.1007 9376.7 148
216.0938 5078.9 80
225.0838 5417.4 86
227.0965 13140.7 208
228.0937 13905 220
230.109 9225.1 146
240.0934 13393.86862 212
241.1002 10552.4 167
242.1087 57975.9 920
254.1084 37661 597
255.1162 8183 129
256.1244 37503.1 595
258.14 4293.1 68
268.1248 11881.9 188
270.1397 7118 113
//
